============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 19 0.900 -4.183 9.094 2.010 -99.200 -91.000 TYR 32 0.840 -1.785 -0.176 0.245 -99.200 -91.000 HIS 38 0.900 -17.403 -1.474 0.059 -99.200 -91.000 HIS 43 0.900 -0.391 -4.095 7.412 -99.200 -91.000 HIS 56 0.900 8.730 -6.866 -1.355 -99.200 -91.000 TRP 57 1.040 5.162 0.128 -1.398 -99.200 -91.000 TRP6 57 1.020 5.697 1.974 -0.030 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ppqA10 GLU 957 HA -0.00 -0.06 0.15 -0.75 4.29 3.63 1ppqA10 GLU 957 HB2 -0.00 -0.05 0.06 -0.04 2.09 2.06 1ppqA10 GLU 957 HB3 -0.00 0.07 -0.01 -0.04 1.99 2.01 1ppqA10 GLU 957 HG2 -0.00 0.04 0.09 -0.04 2.34 2.43 1ppqA10 GLU 957 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.32 1ppqA10 ALA 958 H -0.00 0.19 0.05 -0.55 8.40 8.09 1ppqA10 ALA 958 HA -0.01 -0.04 0.28 -0.75 4.34 3.82 1ppqA10 ALA 958 HB3 -0.00 0.02 0.02 -0.04 1.41 1.40 1ppqA10 GLU 959 H -0.00 0.05 0.11 -0.55 8.60 8.21 1ppqA10 GLU 959 HA -0.00 -0.04 0.36 -0.75 4.29 3.85 1ppqA10 GLU 959 HB2 -0.00 0.29 0.03 -0.04 2.09 2.37 1ppqA10 GLU 959 HB3 -0.00 -0.06 0.06 -0.04 1.99 1.94 1ppqA10 GLU 959 HG2 -0.00 0.01 -0.13 -0.04 2.34 2.18 1ppqA10 GLU 959 HG3 0.00 0.03 -0.04 -0.04 2.34 2.29 1ppqA10 ALA 960 H -0.01 0.09 0.02 -0.55 8.40 7.95 1ppqA10 ALA 960 HA -0.02 0.18 0.42 -0.75 4.34 4.17 1ppqA10 ALA 960 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 1ppqA10 LYS 961 H -0.01 0.51 0.26 -0.55 8.42 8.63 1ppqA10 LYS 961 HA -0.02 -0.00 1.02 -0.75 4.32 4.56 1ppqA10 LYS 961 HB2 0.00 -0.05 -0.13 -0.04 1.87 1.65 1ppqA10 LYS 961 HB3 -0.00 0.11 0.14 -0.04 1.79 1.99 1ppqA10 LYS 961 HG2 0.01 0.04 -0.26 -0.04 1.46 1.21 1ppqA10 LYS 961 HG3 0.02 -0.01 -0.22 -0.04 1.46 1.22 1ppqA10 LYS 961 HD2 0.02 -0.05 -0.07 -0.04 1.69 1.54 1ppqA10 LYS 961 HD3 0.01 0.06 -0.03 -0.04 1.68 1.67 1ppqA10 LYS 961 HE2 0.04 -0.13 -0.05 -0.04 2.99 2.81 1ppqA10 LYS 961 HE3 0.02 0.03 -0.03 -0.04 2.99 2.98 1ppqA10 SER 962 H -0.06 0.07 0.18 -0.55 8.46 8.11 1ppqA10 SER 962 HA -0.02 0.12 0.36 -0.75 4.49 4.20 1ppqA10 SER 962 HB2 -0.03 -0.02 0.18 -0.04 3.95 4.04 1ppqA10 SER 962 HB3 -0.02 0.26 -0.01 -0.04 3.93 4.11 1ppqA10 CYS 963 H -0.06 0.14 0.20 -0.55 8.50 8.22 1ppqA10 CYS 963 HA -0.29 0.17 0.53 -0.75 4.58 4.23 1ppqA10 CYS 963 HB2 -0.08 0.08 0.07 -0.04 2.97 3.00 1ppqA10 CYS 963 HB3 -1.16 -0.01 -0.16 -0.04 2.97 1.60 1ppqA10 LYS 964 H -0.15 0.59 0.26 -0.55 8.42 8.57 1ppqA10 LYS 964 HA 0.08 0.01 0.39 -0.75 4.32 4.05 1ppqA10 LYS 964 HB2 0.03 0.03 0.10 -0.04 1.87 2.00 1ppqA10 LYS 964 HB3 0.09 -0.07 0.24 -0.04 1.79 2.01 1ppqA10 LYS 964 HG2 0.14 0.06 -0.23 -0.04 1.46 1.39 1ppqA10 LYS 964 HG3 0.07 -0.02 -0.03 -0.04 1.46 1.44 1ppqA10 LYS 964 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.66 1ppqA10 LYS 964 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.65 1ppqA10 LYS 964 HE2 0.12 -0.03 0.03 -0.04 2.99 3.07 1ppqA10 LYS 964 HE3 0.12 -0.01 -0.02 -0.04 2.99 3.04 1ppqA10 THR 965 H 0.19 0.18 0.28 -0.55 8.28 8.39 1ppqA10 THR 965 HA 0.54 -0.00 0.30 -0.75 4.39 4.48 1ppqA10 THR 965 HB 0.10 0.04 -0.02 -0.04 4.32 4.41 1ppqA10 THR 965 HG23 0.20 0.01 0.06 -0.04 1.22 1.45 1ppqA10 PRO 966 HA 0.14 0.12 0.45 -0.51 4.44 4.65 1ppqA10 PRO 966 HB2 0.13 0.15 -0.05 -0.04 2.28 2.47 1ppqA10 PRO 966 HB3 0.18 0.02 0.08 -0.04 2.02 2.25 1ppqA10 PRO 966 HG2 -0.02 0.00 0.00 -0.04 2.03 1.98 1ppqA10 PRO 966 HG3 -0.01 -0.03 0.01 -0.04 2.03 1.95 1ppqA10 PRO 966 HD2 -0.09 0.01 0.13 -0.04 3.68 3.70 1ppqA10 PRO 966 HD3 0.01 0.11 0.17 -0.04 3.65 3.89 1ppqA10 PRO 967 HA 0.03 0.02 0.47 -0.51 4.44 4.46 1ppqA10 PRO 967 HB2 0.03 0.06 -0.08 -0.04 2.28 2.25 1ppqA10 PRO 967 HB3 0.03 0.00 0.08 -0.04 2.02 2.10 1ppqA10 PRO 967 HG2 0.04 0.03 0.02 -0.04 2.03 2.08 1ppqA10 PRO 967 HG3 0.04 0.02 0.05 -0.04 2.03 2.10 1ppqA10 PRO 967 HD2 0.08 0.07 0.20 -0.04 3.68 4.00 1ppqA10 PRO 967 HD3 0.07 0.18 0.18 -0.04 3.65 4.04 1ppqA10 ASP 968 H 0.02 0.05 0.11 -0.55 8.40 8.03 1ppqA10 ASP 968 HA 0.02 0.04 0.32 -0.75 4.63 4.26 1ppqA10 ASP 968 HB2 0.01 -0.08 0.14 -0.04 2.71 2.74 1ppqA10 ASP 968 HB3 0.01 0.16 -0.01 -0.04 2.70 2.81 1ppqA10 PRO 969 HA 0.03 -0.04 0.43 -0.51 4.44 4.36 1ppqA10 PRO 969 HB2 0.06 -0.08 0.02 -0.04 2.28 2.24 1ppqA10 PRO 969 HB3 0.03 0.08 0.06 -0.04 2.02 2.15 1ppqA10 PRO 969 HG2 0.20 -0.09 -0.02 -0.04 2.03 2.09 1ppqA10 PRO 969 HG3 0.10 0.09 0.05 -0.04 2.03 2.24 1ppqA10 PRO 969 HD2 0.08 0.13 0.13 -0.04 3.68 3.99 1ppqA10 PRO 969 HD3 0.08 0.12 0.09 -0.04 3.65 3.90 1ppqA10 VAL 970 H 0.02 0.12 0.23 -0.55 8.24 8.07 1ppqA10 VAL 970 HA 0.02 0.02 0.32 -0.75 4.13 3.74 1ppqA10 VAL 970 HB 0.02 0.06 0.01 -0.04 2.12 2.16 1ppqA10 VAL 970 HG13 0.03 -0.04 -0.12 -0.04 0.97 0.80 1ppqA10 VAL 970 HG23 0.02 -0.10 0.17 -0.04 0.95 1.00 1ppqA10 ASN 971 H 0.03 0.07 0.16 -0.55 8.53 8.25 1ppqA10 ASN 971 HA 0.03 0.08 0.31 -0.75 4.76 4.41 1ppqA10 ASN 971 HB2 0.07 -0.08 0.07 -0.04 2.88 2.91 1ppqA10 ASN 971 HB3 0.05 -0.01 0.07 -0.04 2.79 2.86 1ppqA10 ASN 971 HD21 0.02 0.02 0.04 -0.04 7.03 7.07 1ppqA10 ASN 971 HD22 0.03 0.03 0.04 -0.04 7.74 7.80 1ppqA10 GLY 972 H 0.05 -0.03 -0.38 -0.55 8.43 7.52 1ppqA10 GLY 972 HA2 0.03 -0.44 0.61 -0.51 4.01 3.70 1ppqA10 GLY 972 HA3 0.05 0.04 0.24 -0.51 4.01 3.83 1ppqA10 MET 973 H 0.00 -0.07 0.09 -0.55 8.47 7.95 1ppqA10 MET 973 HA 0.00 0.12 0.68 -0.75 4.52 4.57 1ppqA10 MET 973 HB2 -0.02 0.04 -0.02 -0.04 2.15 2.11 1ppqA10 MET 973 HB3 -0.01 0.03 0.03 -0.04 2.03 2.05 1ppqA10 MET 973 HG2 -0.02 -0.10 -0.14 -0.04 2.63 2.33 1ppqA10 MET 973 HG3 -0.03 -0.02 -0.18 -0.04 2.56 2.29 1ppqA10 MET 973 HE3 -0.00 0.00 -0.07 -0.04 2.10 1.98 1ppqA10 VAL 974 H -0.04 0.13 0.15 -0.55 8.24 7.93 1ppqA10 VAL 974 HA -0.21 0.03 0.68 -0.75 4.13 3.87 1ppqA10 VAL 974 HB -0.15 0.09 0.01 -0.04 2.12 2.03 1ppqA10 VAL 974 HG13 -0.12 0.00 -0.01 -0.04 0.97 0.80 1ppqA10 VAL 974 HG23 -0.87 -0.01 -0.22 -0.04 0.95 -0.20 1ppqA10 HIS 975 H -0.26 0.55 0.27 -0.55 8.41 8.42 1ppqA10 HIS 975 HA -0.14 0.16 0.78 -0.75 4.63 4.67 1ppqA10 HIS 975 HB2 -0.12 0.01 -0.02 -0.04 3.26 3.09 1ppqA10 HIS 975 HB3 -0.17 0.01 0.26 -0.04 3.20 3.26 1ppqA10 HIS 975 HD2 -0.07 0.02 -0.04 -0.04 6.97 6.83 1ppqA10 HIS 975 HE1 -0.05 -0.03 -0.04 -0.04 7.75 7.58 1ppqA10 VAL 976 H -0.22 0.29 -0.01 -0.55 8.24 7.75 1ppqA10 VAL 976 HA -0.31 -0.05 0.54 -0.75 4.13 3.56 1ppqA10 VAL 976 HB -0.19 0.03 -0.03 -0.04 2.12 1.90 1ppqA10 VAL 976 HG13 -0.12 0.04 0.01 -0.04 0.97 0.85 1ppqA10 VAL 976 HG23 -0.10 -0.02 -0.28 -0.04 0.95 0.50 1ppqA10 ILE 977 H -0.22 0.05 0.13 -0.55 8.25 7.66 1ppqA10 ILE 977 HA -0.29 0.13 0.30 -0.75 4.18 3.56 1ppqA10 ILE 977 HB -0.07 -0.27 0.23 -0.04 1.89 1.74 1ppqA10 ILE 977 HG12 -0.10 0.09 0.07 -0.04 1.49 1.51 1ppqA10 ILE 977 HG13 -0.16 -0.05 0.16 -0.04 1.21 1.11 1ppqA10 ILE 977 HG23 -0.05 0.03 -0.05 -0.04 0.93 0.82 1ppqA10 ILE 977 HD13 -0.02 0.11 -0.07 -0.04 0.88 0.86 1ppqA10 THR 978 H -0.06 -0.19 0.11 -0.55 8.28 7.59 1ppqA10 THR 978 HA -0.05 0.19 0.51 -0.75 4.39 4.29 1ppqA10 THR 978 HB -0.02 -0.05 -0.08 -0.04 4.32 4.13 1ppqA10 THR 978 HG23 -0.02 -0.00 0.01 -0.04 1.22 1.17 1ppqA10 ASP 979 H -0.01 -0.09 0.15 -0.55 8.40 7.91 1ppqA10 ASP 979 HA 0.02 0.20 0.84 -0.75 4.63 4.93 1ppqA10 ASP 979 HB2 0.02 -0.01 0.07 -0.04 2.71 2.75 1ppqA10 ASP 979 HB3 0.03 -0.00 -0.00 -0.04 2.70 2.68 1ppqA10 ILE 980 H 0.06 0.25 0.03 -0.55 8.25 8.04 1ppqA10 ILE 980 HA 0.28 0.17 0.71 -0.75 4.18 4.59 1ppqA10 ILE 980 HB 0.30 0.02 0.20 -0.04 1.89 2.38 1ppqA10 ILE 980 HG12 0.07 -0.02 0.03 -0.04 1.49 1.53 1ppqA10 ILE 980 HG13 0.08 -0.02 0.03 -0.04 1.21 1.26 1ppqA10 ILE 980 HG23 0.17 0.00 -0.11 -0.04 0.93 0.95 1ppqA10 ILE 980 HD13 0.09 0.04 0.01 -0.04 0.88 0.97 1ppqA10 GLN 981 H 0.08 0.17 -0.44 -0.55 8.47 7.73 1ppqA10 GLN 981 HA -0.02 0.04 0.93 -0.75 4.36 4.56 1ppqA10 GLN 981 HB2 0.02 0.01 -0.08 -0.04 2.15 2.05 1ppqA10 GLN 981 HB3 -0.01 0.19 0.01 -0.04 2.02 2.17 1ppqA10 GLN 981 HG2 0.00 0.00 -0.28 -0.04 2.40 2.08 1ppqA10 GLN 981 HG3 0.01 -0.04 -0.23 -0.04 2.39 2.09 1ppqA10 GLN 981 HE21 0.02 0.03 -0.03 -0.04 6.97 6.95 1ppqA10 GLN 981 HE22 0.02 0.06 -0.10 -0.04 7.69 7.63 1ppqA10 VAL 982 H -0.06 0.55 0.29 -0.55 8.24 8.47 1ppqA10 VAL 982 HA -0.18 -0.01 0.51 -0.75 4.13 3.69 1ppqA10 VAL 982 HB -0.06 -0.01 0.15 -0.04 2.12 2.16 1ppqA10 VAL 982 HG13 -0.10 0.08 -0.02 -0.04 0.97 0.90 1ppqA10 VAL 982 HG23 -0.13 0.01 -0.03 -0.04 0.95 0.76 1ppqA10 GLY 983 H -0.07 0.23 0.29 -0.55 8.43 8.33 1ppqA10 GLY 983 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 1ppqA10 GLY 983 HA3 0.01 0.17 0.84 -0.51 4.01 4.51 1ppqA10 SER 984 H 0.07 0.18 0.01 -0.55 8.46 8.17 1ppqA10 SER 984 HA 0.10 0.14 0.60 -0.75 4.49 4.58 1ppqA10 SER 984 HB2 0.39 -0.04 0.11 -0.04 3.95 4.37 1ppqA10 SER 984 HB3 0.19 -0.09 0.14 -0.04 3.93 4.13 1ppqA10 ARG 985 H 0.10 0.15 0.09 -0.55 8.46 8.24 1ppqA10 ARG 985 HA 0.17 0.22 0.85 -0.75 4.34 4.83 1ppqA10 ARG 985 HB2 0.10 0.05 -0.07 -0.04 1.90 1.94 1ppqA10 ARG 985 HB3 0.06 -0.06 0.21 -0.04 1.80 1.97 1ppqA10 ARG 985 HG2 0.03 -0.00 -0.00 -0.04 1.67 1.66 1ppqA10 ARG 985 HG3 0.08 0.30 0.20 -0.04 1.67 2.21 1ppqA10 ARG 985 HD2 0.05 -0.04 0.05 -0.04 3.22 3.23 1ppqA10 ARG 985 HD3 0.05 -0.03 0.02 -0.04 3.22 3.23 1ppqA10 ILE 986 H -0.13 0.05 0.00 -0.55 8.25 7.62 1ppqA10 ILE 986 HA -0.15 0.14 0.69 -0.75 4.18 4.11 1ppqA10 ILE 986 HB -0.43 0.24 0.09 -0.04 1.89 1.75 1ppqA10 ILE 986 HG12 -0.90 -0.10 -0.05 -0.04 1.49 0.40 1ppqA10 ILE 986 HG13 -0.52 0.03 -0.37 -0.04 1.21 0.31 1ppqA10 ILE 986 HG23 -0.32 -0.08 0.04 -0.04 0.93 0.53 1ppqA10 ILE 986 HD13 -1.01 0.01 -0.16 -0.04 0.88 -0.31 1ppqA10 THR 987 H -0.19 0.41 0.25 -0.55 8.28 8.20 1ppqA10 THR 987 HA -0.01 0.21 0.91 -0.75 4.39 4.75 1ppqA10 THR 987 HB -0.00 0.11 0.07 -0.04 4.32 4.45 1ppqA10 THR 987 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 1ppqA10 TYR 988 H 0.17 0.31 0.01 -0.55 8.29 8.23 1ppqA10 TYR 988 HA -0.06 0.08 0.93 -0.75 4.56 4.77 1ppqA10 TYR 988 HB2 -0.07 -0.04 0.04 -0.04 3.06 2.95 1ppqA10 TYR 988 HB3 -0.05 0.08 -0.10 -0.04 2.98 2.87 1ppqA10 TYR 988 HD2 -0.12 0.01 -0.23 -0.04 7.15 6.77 1ppqA10 TYR 988 HE2 -0.20 -0.00 -0.23 -0.04 6.85 6.38 1ppqA10 SER 989 H 0.03 0.46 0.13 -0.55 8.46 8.54 1ppqA10 SER 989 HA 0.02 0.12 0.66 -0.75 4.49 4.53 1ppqA10 SER 989 HB2 -0.04 0.04 -0.23 -0.04 3.95 3.68 1ppqA10 SER 989 HB3 -0.05 0.09 -0.08 -0.04 3.93 3.85 1ppqA10 CYS 990 H -0.02 0.19 0.11 -0.55 8.50 8.23 1ppqA10 CYS 990 HA 0.02 0.17 0.85 -0.75 4.58 4.87 1ppqA10 CYS 990 HB2 -0.05 0.05 0.14 -0.04 2.97 3.07 1ppqA10 CYS 990 HB3 -0.05 -0.17 0.08 -0.04 2.97 2.79 1ppqA10 THR 991 H -0.00 0.19 -0.02 -0.55 8.28 7.90 1ppqA10 THR 991 HA -0.04 0.17 0.40 -0.75 4.39 4.17 1ppqA10 THR 991 HB -0.00 0.30 0.17 -0.04 4.32 4.75 1ppqA10 THR 991 HG23 0.01 -0.05 -0.11 -0.04 1.22 1.03 1ppqA10 THR 992 H -0.18 -0.31 -0.56 -0.55 8.28 6.69 1ppqA10 THR 992 HA -0.13 0.29 0.88 -0.75 4.39 4.68 1ppqA10 THR 992 HB -0.86 -0.16 -0.03 -0.04 4.32 3.24 1ppqA10 THR 992 HG23 -0.13 0.02 -0.08 -0.04 1.22 0.99 1ppqA10 GLY 993 H -0.32 -0.35 0.04 -0.55 8.43 7.25 1ppqA10 GLY 993 HA2 -0.10 0.07 0.30 -0.51 4.01 3.78 1ppqA10 GLY 993 HA3 -0.12 0.26 0.89 -0.51 4.01 4.53 1ppqA10 HIS 994 H -0.33 -0.31 0.10 -0.55 8.41 7.33 1ppqA10 HIS 994 HA -0.00 0.11 0.48 -0.75 4.63 4.46 1ppqA10 HIS 994 HB2 0.00 -0.04 -0.09 -0.04 3.26 3.09 1ppqA10 HIS 994 HB3 0.00 0.28 -0.34 -0.04 3.20 3.10 1ppqA10 HIS 994 HD2 0.00 -0.01 -0.10 -0.04 6.97 6.81 1ppqA10 HIS 994 HE1 -0.00 0.11 -0.06 -0.04 7.75 7.75 1ppqA10 ARG 995 H 0.12 0.46 0.25 -0.55 8.46 8.73 1ppqA10 ARG 995 HA 0.04 0.18 0.69 -0.75 4.34 4.49 1ppqA10 ARG 995 HB2 0.04 0.02 0.08 -0.04 1.90 1.99 1ppqA10 ARG 995 HB3 0.03 -0.00 0.06 -0.04 1.80 1.85 1ppqA10 ARG 995 HG2 0.02 0.00 -0.07 -0.04 1.67 1.58 1ppqA10 ARG 995 HG3 0.03 0.07 -0.20 -0.04 1.67 1.53 1ppqA10 ARG 995 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 1ppqA10 ARG 995 HD3 0.02 0.03 0.03 -0.04 3.22 3.26 1ppqA10 LEU 996 H 0.03 0.17 0.13 -0.55 8.37 8.16 1ppqA10 LEU 996 HA 0.03 0.46 0.87 -0.75 4.35 4.96 1ppqA10 LEU 996 HB2 0.03 0.04 -0.01 -0.04 1.64 1.66 1ppqA10 LEU 996 HB3 0.03 -0.07 0.03 -0.04 1.64 1.59 1ppqA10 LEU 996 HG 0.01 0.02 -0.27 -0.04 1.64 1.36 1ppqA10 LEU 996 HD13 -0.03 -0.02 -0.51 -0.04 0.93 0.34 1ppqA10 LEU 996 HD23 0.03 0.11 -0.19 -0.04 0.89 0.79 1ppqA10 ILE 997 H 0.01 0.50 0.13 -0.55 8.25 8.34 1ppqA10 ILE 997 HA 0.01 0.10 0.61 -0.75 4.18 4.14 1ppqA10 ILE 997 HB 0.00 -0.05 0.18 -0.04 1.89 1.98 1ppqA10 ILE 997 HG12 0.00 0.01 -0.08 -0.04 1.49 1.38 1ppqA10 ILE 997 HG13 0.01 0.02 -0.15 -0.04 1.21 1.05 1ppqA10 ILE 997 HG23 0.00 0.02 -0.07 -0.04 0.93 0.85 1ppqA10 ILE 997 HD13 0.01 -0.02 -0.29 -0.04 0.88 0.54 1ppqA10 GLY 998 H 0.02 0.35 0.05 -0.55 8.43 8.29 1ppqA10 GLY 998 HA2 0.01 0.02 0.26 -0.51 4.01 3.80 1ppqA10 GLY 998 HA3 0.00 0.19 0.47 -0.51 4.01 4.16 1ppqA10 HIS 999 H 0.01 0.31 -0.03 -0.55 8.41 8.15 1ppqA10 HIS 999 HA -0.01 0.12 0.80 -0.75 4.63 4.78 1ppqA10 HIS 999 HB2 -0.02 0.06 -0.11 -0.04 3.26 3.16 1ppqA10 HIS 999 HB3 -0.05 -0.01 0.19 -0.04 3.20 3.29 1ppqA10 HIS 999 HD2 0.01 -0.05 0.06 -0.04 6.97 6.95 1ppqA10 HIS 999 HE1 0.04 -0.03 -0.20 -0.04 7.75 7.53 1ppqA10 SER 1000 H 0.09 0.20 0.08 -0.55 8.46 8.29 1ppqA10 SER 1000 HA -0.00 0.12 0.56 -0.75 4.49 4.41 1ppqA10 SER 1000 HB2 0.03 0.17 0.32 -0.04 3.95 4.43 1ppqA10 SER 1000 HB3 0.03 -0.04 0.14 -0.04 3.93 4.02 1ppqA10 SER 1001 H -0.64 0.32 -0.88 -0.55 8.46 6.72 1ppqA10 SER 1001 HA -0.07 0.23 0.64 -0.75 4.49 4.54 1ppqA10 SER 1001 HB2 -0.13 0.08 -0.12 -0.04 3.95 3.75 1ppqA10 SER 1001 HB3 -0.63 -0.07 -0.11 -0.04 3.93 3.08 1ppqA10 ALA 1002 H 0.01 0.42 0.20 -0.55 8.40 8.48 1ppqA10 ALA 1002 HA 0.15 0.15 0.84 -0.75 4.34 4.72 1ppqA10 ALA 1002 HB3 0.21 -0.04 -0.08 -0.04 1.41 1.45 1ppqA10 GLU 1003 H 0.36 -0.08 0.12 -0.55 8.60 8.46 1ppqA10 GLU 1003 HA 0.28 0.37 0.68 -0.75 4.29 4.86 1ppqA10 GLU 1003 HB2 0.14 0.12 -0.12 -0.04 2.09 2.19 1ppqA10 GLU 1003 HB3 0.11 -0.05 0.10 -0.04 1.99 2.11 1ppqA10 GLU 1003 HG2 0.03 -0.02 -0.30 -0.04 2.34 2.01 1ppqA10 GLU 1003 HG3 0.08 0.09 -0.02 -0.04 2.34 2.44 1ppqA10 CYS 1004 H 0.15 0.35 0.09 -0.55 8.50 8.55 1ppqA10 CYS 1004 HA -0.63 0.06 0.16 -0.75 4.58 3.41 1ppqA10 CYS 1004 HB2 -1.47 0.06 0.01 -0.04 2.97 1.53 1ppqA10 CYS 1004 HB3 -0.34 -0.28 0.27 -0.04 2.97 2.58 1ppqA10 ILE 1005 H -0.28 0.50 0.39 -0.55 8.25 8.31 1ppqA10 ILE 1005 HA -0.14 0.07 0.98 -0.75 4.18 4.33 1ppqA10 ILE 1005 HB -0.10 0.04 0.06 -0.04 1.89 1.85 1ppqA10 ILE 1005 HG12 -0.15 0.11 0.26 -0.04 1.49 1.67 1ppqA10 ILE 1005 HG13 -0.31 0.00 0.02 -0.04 1.21 0.88 1ppqA10 ILE 1005 HG23 -0.04 0.03 -0.16 -0.04 0.93 0.71 1ppqA10 ILE 1005 HD13 -0.05 -0.01 0.01 -0.04 0.88 0.79 1ppqA10 LEU 1006 H -0.11 0.13 0.15 -0.55 8.37 7.99 1ppqA10 LEU 1006 HA -0.11 0.10 0.64 -0.75 4.35 4.23 1ppqA10 LEU 1006 HB2 -0.05 0.07 0.04 -0.04 1.64 1.65 1ppqA10 LEU 1006 HB3 -0.04 -0.14 0.03 -0.04 1.64 1.45 1ppqA10 LEU 1006 HG -0.10 -0.03 -0.09 -0.04 1.64 1.38 1ppqA10 LEU 1006 HD13 -0.09 -0.01 -0.00 -0.04 0.93 0.79 1ppqA10 LEU 1006 HD23 -0.05 0.01 -0.03 -0.04 0.89 0.78 1ppqA10 SER 1007 H 0.01 -0.02 0.04 -0.55 8.46 7.94 1ppqA10 SER 1007 HA 0.00 0.18 0.53 -0.75 4.49 4.45 1ppqA10 SER 1007 HB2 0.06 0.02 0.16 -0.04 3.95 4.15 1ppqA10 SER 1007 HB3 0.04 0.15 -0.18 -0.04 3.93 3.90 1ppqA10 GLY 1008 H 0.00 -0.03 0.04 -0.55 8.43 7.90 1ppqA10 GLY 1008 HA2 0.00 0.02 0.36 -0.51 4.01 3.88 1ppqA10 GLY 1008 HA3 0.01 0.26 0.71 -0.51 4.01 4.48 1ppqA10 ASN 1009 H 0.05 0.10 -0.63 -0.55 8.53 7.50 1ppqA10 ASN 1009 HA 0.01 0.20 0.87 -0.75 4.76 5.08 1ppqA10 ASN 1009 HB2 0.01 0.03 0.12 -0.04 2.88 3.00 1ppqA10 ASN 1009 HB3 -0.01 0.03 0.14 -0.04 2.79 2.90 1ppqA10 ASN 1009 HD21 -0.01 0.02 -0.00 -0.04 7.03 7.00 1ppqA10 ASN 1009 HD22 0.00 -0.00 -0.03 -0.04 7.74 7.67 1ppqA10 THR 1010 H 0.01 0.14 -0.33 -0.55 8.28 7.56 1ppqA10 THR 1010 HA -0.00 -0.04 0.35 -0.75 4.39 3.94 1ppqA10 THR 1010 HB 0.02 0.26 -0.06 -0.04 4.32 4.50 1ppqA10 THR 1010 HG23 0.01 0.02 -0.13 -0.04 1.22 1.07 1ppqA10 ALA 1011 H -0.04 0.12 0.08 -0.55 8.40 8.01 1ppqA10 ALA 1011 HA -0.11 0.03 0.33 -0.75 4.34 3.83 1ppqA10 ALA 1011 HB3 -0.16 0.02 -0.08 -0.04 1.41 1.15 1ppqA10 HIS 1012 H -0.29 0.43 0.33 -0.55 8.41 8.33 1ppqA10 HIS 1012 HA -0.22 0.07 0.95 -0.75 4.63 4.69 1ppqA10 HIS 1012 HB2 0.04 0.03 0.11 -0.04 3.26 3.40 1ppqA10 HIS 1012 HB3 -0.02 0.06 -0.05 -0.04 3.20 3.15 1ppqA10 HIS 1012 HD2 -0.03 0.27 0.10 -0.04 6.97 7.26 1ppqA10 HIS 1012 HE1 0.02 -0.02 -0.07 -0.04 7.75 7.63 1ppqA10 TRP 1013 H 0.16 0.23 0.14 -0.55 7.97 7.94 1ppqA10 TRP 1013 HA -0.00 -0.02 0.34 -0.75 4.62 4.19 1ppqA10 TRP 1013 HB2 0.10 0.14 0.09 -0.04 3.23 3.52 1ppqA10 TRP 1013 HB3 0.09 -0.14 0.05 -0.04 3.23 3.18 1ppqA10 TRP 1013 HD1 0.10 0.20 0.06 -0.04 7.22 7.54 1ppqA10 TRP 1013 HE1 0.05 0.05 -0.54 -0.04 10.20 9.72 1ppqA10 TRP 1013 HE3 0.05 -0.13 -0.19 -0.04 7.59 7.27 1ppqA10 TRP 1013 HZ2 0.00 0.05 -0.12 -0.04 7.44 7.33 1ppqA10 TRP 1013 HZ3 0.01 0.12 -0.23 -0.04 7.13 6.99 1ppqA10 TRP 1013 HH2 -0.01 0.01 -0.08 -0.04 7.19 7.07 1ppqA10 SER 1014 H 0.23 -0.03 0.21 -0.55 8.46 8.32 1ppqA10 SER 1014 HA 0.09 0.17 0.34 -0.75 4.49 4.34 1ppqA10 SER 1014 HB2 0.08 0.01 0.16 -0.04 3.95 4.16 1ppqA10 SER 1014 HB3 0.04 0.09 0.19 -0.04 3.93 4.21 1ppqA10 THR 1015 H 0.23 -0.17 -0.79 -0.55 8.28 7.00 1ppqA10 THR 1015 HA 0.10 0.02 0.44 -0.75 4.39 4.20 1ppqA10 THR 1015 HB -0.24 0.16 -0.02 -0.04 4.32 4.18 1ppqA10 THR 1015 HG23 -0.22 0.01 -0.03 -0.04 1.22 0.94 1ppqA10 LYS 1016 H 0.06 0.03 0.19 -0.55 8.42 8.14 1ppqA10 LYS 1016 HA 0.03 0.19 0.79 -0.75 4.32 4.57 1ppqA10 LYS 1016 HB2 0.02 -0.12 0.04 -0.04 1.87 1.77 1ppqA10 LYS 1016 HB3 0.01 0.06 0.05 -0.04 1.79 1.87 1ppqA10 LYS 1016 HG2 0.01 -0.04 0.01 -0.04 1.46 1.41 1ppqA10 LYS 1016 HG3 0.03 0.05 0.02 -0.04 1.46 1.52 1ppqA10 LYS 1016 HD2 0.06 0.08 0.01 -0.04 1.69 1.80 1ppqA10 LYS 1016 HD3 0.02 -0.07 0.01 -0.04 1.68 1.61 1ppqA10 LYS 1016 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1ppqA10 LYS 1016 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 1ppqA10 PRO 1017 HA -0.01 0.07 0.31 -0.51 4.44 4.29 1ppqA10 PRO 1017 HB2 -0.00 -0.01 0.17 -0.04 2.28 2.39 1ppqA10 PRO 1017 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 1ppqA10 PRO 1017 HG2 0.00 -0.01 0.09 -0.04 2.03 2.08 1ppqA10 PRO 1017 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 1ppqA10 PRO 1017 HD2 0.01 0.05 0.18 -0.04 3.68 3.87 1ppqA10 PRO 1017 HD3 0.02 0.18 0.21 -0.04 3.65 4.01 1ppqA10 PRO 1018 HA -0.04 0.11 0.38 -0.51 4.44 4.38 1ppqA10 PRO 1018 HB2 -0.07 -0.02 -0.12 -0.04 2.28 2.03 1ppqA10 PRO 1018 HB3 -0.22 0.02 0.03 -0.04 2.02 1.80 1ppqA10 PRO 1018 HG2 -0.05 -0.00 0.05 -0.04 2.03 1.99 1ppqA10 PRO 1018 HG3 -0.29 0.01 0.01 -0.04 2.03 1.72 1ppqA10 PRO 1018 HD2 -0.04 0.02 0.16 -0.04 3.68 3.78 1ppqA10 PRO 1018 HD3 -0.10 0.23 0.02 -0.04 3.65 3.75 1ppqA10 ILE 1019 H -0.01 0.09 0.17 -0.55 8.25 7.95 1ppqA10 ILE 1019 HA 0.01 0.19 0.74 -0.75 4.18 4.36 1ppqA10 ILE 1019 HB 0.00 -0.09 -0.01 -0.04 1.89 1.76 1ppqA10 ILE 1019 HG12 0.00 0.08 -0.26 -0.04 1.49 1.28 1ppqA10 ILE 1019 HG13 -0.00 0.22 -0.38 -0.04 1.21 1.00 1ppqA10 ILE 1019 HG23 0.00 -0.01 0.02 -0.04 0.93 0.91 1ppqA10 ILE 1019 HD13 -0.00 -0.02 -0.05 -0.04 0.88 0.76 1ppqA10 CYS 1020 H 0.02 0.20 0.10 -0.55 8.50 8.27 1ppqA10 CYS 1020 HA 0.05 0.43 0.98 -0.75 4.58 5.29 1ppqA10 CYS 1020 HB2 0.06 0.12 -0.12 -0.04 2.97 2.99 1ppqA10 CYS 1020 HB3 0.06 -0.06 0.13 -0.04 2.97 3.06 1ppqA10 GLN 1021 H 0.04 0.52 0.17 -0.55 8.47 8.65 1ppqA10 GLN 1021 HA -0.09 0.16 0.97 -0.75 4.36 4.65 1ppqA10 GLN 1021 HB2 -0.02 0.02 -0.16 -0.04 2.15 1.94 1ppqA10 GLN 1021 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.98 1ppqA10 GLN 1021 HG2 -0.02 0.00 -0.08 -0.04 2.40 2.26 1ppqA10 GLN 1021 HG3 -0.04 0.12 -0.33 -0.04 2.39 2.10 1ppqA10 GLN 1021 HE21 -0.03 -0.00 0.02 -0.04 6.97 6.91 1ppqA10 GLN 1021 HE22 -0.02 -0.00 -0.03 -0.04 7.69 7.59 1ppqA10 ARG 1022 H -0.29 0.17 0.11 -0.55 8.46 7.90 1ppqA10 ARG 1022 HA -0.60 -0.08 0.40 -0.75 4.34 3.32 1ppqA10 ARG 1022 HB2 -0.59 -0.02 0.10 -0.04 1.90 1.35 1ppqA10 ARG 1022 HB3 -0.20 0.02 0.12 -0.04 1.80 1.70 1ppqA10 ARG 1022 HG2 -0.04 0.12 -0.33 -0.04 1.67 1.38 1ppqA10 ARG 1022 HG3 0.01 -0.02 -0.03 -0.04 1.67 1.59 1ppqA10 ARG 1022 HD2 -0.05 -0.01 -0.04 -0.04 3.22 3.07 1ppqA10 ARG 1022 HD3 0.01 0.03 -0.05 -0.04 3.22 3.17 1ppqA10 ILE 1023 H 0.14 0.03 0.26 -0.55 8.25 8.12 1ppqA10 ILE 1023 HA 0.01 0.15 0.53 -0.75 4.18 4.11 1ppqA10 ILE 1023 HB 0.03 0.06 0.00 -0.04 1.89 1.95 1ppqA10 ILE 1023 HG12 0.15 -0.13 0.16 -0.04 1.49 1.63 1ppqA10 ILE 1023 HG13 0.07 -0.03 0.05 -0.04 1.21 1.27 1ppqA10 ILE 1023 HG23 0.04 -0.01 0.07 -0.04 0.93 1.00 1ppqA10 ILE 1023 HD13 0.04 0.03 0.01 -0.04 0.88 0.92 1ppqA10 PRO 1024 HA 0.01 0.12 0.23 -0.51 4.44 4.28 1ppqA10 PRO 1024 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 1ppqA10 PRO 1024 HB3 -0.00 0.04 0.05 -0.04 2.02 2.07 1ppqA10 PRO 1024 HG2 0.01 0.03 0.06 -0.04 2.03 2.08 1ppqA10 PRO 1024 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 1ppqA10 PRO 1024 HD2 0.01 0.06 0.18 -0.04 3.68 3.89 1ppqA10 PRO 1024 HD3 -0.00 0.21 0.19 -0.04 3.65 4.00